I take this opportunity to ask your intellectual help on some
aspects.(I am rather unfortunate in not being able to register myself
for the recent Valence Bond Workshop and Conference.).
I am working on protic ionic liquids. I am trying to
investigate the ionicity of these ionic liquids by treating them the ab
initio valence bond way so as to check the extent of proton transfer.
Whenever I make use of Hybrid Atomic Orbitals the calculations are
either being killed or there is failure of optimization algorithms.I
tried changing algorithms but the problem remains the same( I however
did not check the efficiency of GBT algorithm and full hessian algorithm
as these were too heavy for my system to cope up with.). Providing
guess through is tricky as the molecule is polyatomic and the charge is
Whenever I am making use of
Overlap Enhanced Orbitals the calculation converges efficiently without
any error flags. The molecule that I have chosen seems to show high
delocalization and considerable orbital overlap.
this effect I here I upload my Preint and XMVB 2.1 input and output files. I
request you to give your insightful suggestions on this matter.